methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate

C21H15F3N4O2 — CID 44554495

IUPACmethyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)cccn3n2)cc1
InChIInChI=1S/C21H15F3N4O2/c1-30-19(29)13-7-9-16(10-8-13)25-20-26-18-17(6-3-11-28(18)27-20)14-4-2-5-15(12-14)21(22,23)24/h2-12H,1H3,(H,25,27)
InChIKeyBGULNWIQANJXGQ-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.95
Rot. Bonds4

About methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate

methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate (PubChem CID 44554495) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
PubChem CID44554495
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Namemethyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)cccn3n2)cc1
InChIInChI=1S/C21H15F3N4O2/c1-30-19(29)13-7-9-16(10-8-13)25-20-26-18-17(6-3-11-28(18)27-20)14-4-2-5-15(12-14)21(22,23)24/h2-12H,1H3,(H,25,27)
InChIKeyBGULNWIQANJXGQ-UHFFFAOYSA-N
XLogP4.95
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate (CID 44554495) is methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)cccn3n2)cc1.
What is the InChIKey of methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The InChIKey is BGULNWIQANJXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-30-19(29)13-7-9-16(10-8-13)25-20-26-18-17(6-3-11-28(18)27-20)14-4-2-5-15(12-14)21(22,23)24/h2-12H,1H3,(H,25,27).
What are the key properties of methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate has a molecular weight of 412.37 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate is sourced from PubChem (CID 44554495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).